InChI=1/C18H24N4O/c1-3-4-10-22-16-9-6-5-8-15(16)21(11-7-12-23)17-13-14(2)19-20-18(17)22/h5-6,8-9,13,23H,3-4,7,10-12H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4912169
Empirical Formula:	C₁₈H₂₄N₄O
Molecular Weight:	312.4094
Nominal Mass:	312 Da
Average Mass:	312.4094 Da
Monoisotopic Mass:	312.195011 Da

Systematic Name:

3-(10-butyl-3-methylpyridazino[3,4-b]quinoxalin-5(10H)-yl)propan-1-ol

SMILES:

n3nc2c(N(c1ccccc1N2CCCC)CCCO)cc3C Copy

InChI:

InChI=1/C18H24N4O/c1-3-4-10-22-16-9-6-5-8-15(16)21(11-7-12-23)17-13-14(2)19-20-18(17)22/h5-6,8-9,13,23H,3-4,7,10-12H2,1-2H3 Copy

InChIKey:

IHHJHOMBZIWVOJ-UHFFFAOYAJ

Std. InChI:

InChI=1S/C18H24N4O/c1-3-4-10-22-16-9-6-5-8-15(16)21(11-7-12-23)17-13-14(2)19-20-18(17)22/h5-6,8-9,13,23H,3-4,7,10-12H2,1-2H3 Copy

Std. InChIKey:

IHHJHOMBZIWVOJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	1.12	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	7	Polar Surface Area:	41.49 Å²
Index of Refraction:	1.584	Molar Refractivity:	91.41 cm³
Molar Volume:	273 cm³	Polarizability:	36.23 10^-24cm³
Surface Tension:	49.3 dyne/cm	Density:	1.143 g/cm³
Flash Point:	291.9 °C	Enthalpy of Vaporization:	88.51 kJ/mol
Boiling Point:	559 °C at 760 mmHg	Vapour Pressure:	2.48E-13 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 4.48E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1848
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  639.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5101
   Biowin2 (Non-Linear Model)     :   0.0883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2711
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.97E-008 Pa (4.48E-010 mm Hg)
  Log Koa (Koawin est  ): 16.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.2 
       Octanol/air (Koa) model:  3.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.8071 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1258
      Log Koc:  3.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.932 (BCF = 85.46)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.991E+010  hours   (1.246E+009 days)
    Half-Life from Model Lake : 3.263E+011  hours   (1.36E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00065         1.12         1000       
   Water     10.6            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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